Calculation of Double Differential Cross Sections for the Interaction of Electrons with a Water Molecule, Clusters of Water Molecules and Liquid Water.

In this paper double differential cross sections are calculated for the interaction of electrons with a water molecule, a cluster of water molecules, and thereby in a certain approximation for liquid water. It is intended to use the data generated, in a Monte Carlo track structure code, so that the data needs to be comprehensive and accurate especially where the cross sections are largest. The method employed uses only the electron density which is calculated by means of LCAO methods using extended basis sets of atomic wave functions to approximate the total wave function. The response of the system is then calculated via an integral formulation of the density functional theory based on a path integral representation of the one particle Green’s function. This leads in the first approximation to the local density approximation in a modified form which can now be derived rigorously. The DDCS’s can be expressed in terms of the linear response of the molecular system to a moving charge

Distance-based multilayer perceptrons

SIGLEAvailable from: http://www.mpa-garching.mpg.de / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekDEGerman

An ab initio investigation of the dopile moment of the CO_2...CO complex

SIGLEAvailable from: http://www.mpa-garching.mpg.de / FIZ - Fachinformationszzentrum Karlsruhe / TIB - Technische InformationsbibliothekDEGerman